3132
  -OEChem-04232415253D

 32 32  0     1  0  0  0  0  0999 V2000
    0.9911    3.2784    0.9883 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -0.1449    1.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544    0.5096    0.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -1.5582    0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -0.3424   -0.9058 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    1.2811   -0.7849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1396    0.6456   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903    2.3855    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -0.0421   -0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600    0.1965   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997   -1.3848   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392    0.6811   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7416   -1.3827   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -2.0206    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    0.0455    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -1.3054    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -0.8423    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    1.7579   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    1.4197   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -0.0775   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    1.9700    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069    3.1281   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -1.9534   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664    1.7326   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    0.0049   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -1.9712   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368   -2.0137    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -3.0726    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325    0.6022    0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264    3.7560   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -1.8004    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.8360    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3132

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
77
129
141
130
41
21
125
142
126
76
117
22
108
29
57
101
59
43
70
94
28
85
96
19
110
102
105
137
68
60
148
5
49
121
99
111
134
120
93
31
80
78
128
20
72
104
54
153
27
2
46
47
91
149
119
11
143
97
144
82
25
30
67
4
113
131
58
135
151
13
140
45
9
34
35
23
36
40
52
124
33
65
44
127
95
64
92
84
8
66
48
98
132
83
75
16
6
109
74
152
50
17
138
112
79
32
69
150
10
100
61
146
24
107
42
147
103
114
86
89
53
139
81
115
71
106
37
7
14
51
3
136
87
62
118
133
90
38
18
26
123
15
116
55
73
88
12
122
145
56
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.41
10 0.57
11 -0.15
12 -0.15
13 0.36
14 -0.15
15 -0.15
16 -0.15
17 0.66
2 -0.57
23 0.15
24 0.15
25 0.37
28 0.15
29 0.15
3 -0.65
30 0.18
31 0.15
32 0.5
4 -0.57
5 -0.73
6 0.06
7 0.14
8 0.23
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 3 4 17 anion
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00000C3C00000001

> <PUBCHEM_MMFF94_ENERGY>
35.7263

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18411417289100419670
10922049 32 8934998170262199256
12633257 1 18129119951382202555
12714826 92 17967805016549217253
12892183 10 17059788732077096823
13533116 47 18195528332123334419
14787075 74 18115869771094142752
15209289 33 17968099754495902819
15375462 189 18187081749879066290
15527383 91 18411142471750474177
17804303 29 18335709364336028871
17841504 4 18268996547723209989
18186145 218 12396306971047866791
18785283 64 18048311442925291320
19422 9 17895206527410144319
200 152 15647058131610899766
20281475 54 18260832647642494007
20300324 65 9079111151141713251
20600515 1 18266189344013722293
20681677 274 18195532712799767195
21041028 32 18272375282283430337
21061003 4 18341606031725359757
2297311 6 18270412594367345422
23175994 123 18342741788819452069
23402539 116 18270670978903449439
23557571 272 18129104416522299236
23558518 356 17551799114217993884
23559900 14 18336257930581249310
26918003 58 18335413522472115062
305870 269 17768528644426354257
3286 77 18336832012773358295
351380 180 9655574093493491750
458136 41 17832151888814815853
5902787 121 18335979843763808554
633830 44 12469194585049017342
7364860 26 18198063792545434873
81228 2 17913228471876815944
83771 10 18333452053546539951

> <PUBCHEM_SHAPE_MULTIPOLES>
331.11
8.05
2.67
1.11
3.86
2.13
-0.15
-5.2
2.13
0.92
0.82
-0.27
0.18
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.977

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$